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BDBM50360723

E3L053913
Internal ID: BDB053913
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053913/BDB053913.sdf
Basic Properties
Compound ID
E3L053913
Internal ID
BDB053913
Molecular formula
C30H38ClN3O
Molecular weight
492.107000
Exact mass
491.270341
XLogP
5.8836
TPSA
45.2300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 106000.00000000 nM
1 activity record(s) imported
InChIKey
BVBQXGDSJPQNKF-PCUPTAKISA-N
SMILES
O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
Aliases
BDBM50360723 (preferred) [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone (source_name) BDBM50360723 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50360723 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360723 Open - 10.1016/j.bmcl.2011.11.024 PMID: 22130130
PubChem CID56834949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053913/BDB053913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053913/BDB053913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053913/BDB053913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053913/BDB053913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053913/BDB053913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50360723 IC50 106000 nM Low DOI: 10.1016/j.bmcl.2011.11.024
PMID: 22130130 		1